D8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.36Å | 1.50Å | |
| C06 | C07 | sing | 1.41Å | 1.54Å | |
| O08 | C07 | doub | 1.22Å | 1.19Å | |
| C05 | C04 | sing | 1.42Å | 1.50Å | |
| C07 | N02 | sing | 1.35Å | 1.50Å | |
| C04 | C09 | sing | 1.47Å | 1.53Å | |
| C04 | C03 | doub | 1.38Å | 1.53Å | |
| N02 | C03 | sing | 1.35Å | 1.49Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| O10 | C09 | doub | 1.22Å | 1.19Å | |
| N14 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C09 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.46Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| N14 | H12 | sing | 1.01Å | 1.00Å | |
| N14 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 119.6° | 119.5° |
| C06 | C05 | C04 | 120.3° | 119.0° |
| C06 | C05 | H5 | 119.8° | 120.5° |
| C05 | C06 | H6 | 120.2° | 120.2° |
| C06 | C07 | O08 | 120.3° | 119.8° |
| C06 | C07 | N02 | 119.6° | 120.5° |
| C07 | C06 | H6 | 120.2° | 120.3° |
| O08 | C07 | N02 | 120.1° | 119.7° |
| C05 | C04 | C09 | 122.0° | 120.2° |
| C05 | C04 | C03 | 119.9° | 119.5° |
| C04 | C05 | H5 | 119.8° | 120.5° |
| C07 | N02 | C03 | 120.5° | 121.0° |
| C07 | N02 | C01 | 120.5° | 119.5° |
| C09 | C04 | C03 | 118.1° | 120.2° |
| C04 | C09 | O10 | 120.5° | 120.0° |
| C04 | C09 | N11 | 117.7° | 120.0° |
| C04 | C03 | N02 | 120.1° | 120.5° |
| C04 | C03 | H4 | 119.9° | 119.8° |
| C03 | N02 | C01 | 119.0° | 119.5° |
| N02 | C03 | H4 | 119.9° | 119.7° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.4° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| O10 | C09 | N11 | 121.9° | 120.0° |
| N14 | C13 | C12 | 109.3° | 109.5° |
| N14 | C13 | H9 | 109.5° | 109.5° |
| N14 | C13 | H10 | 109.5° | 109.5° |
| C13 | N14 | H12 | 109.5° | 111.0° |
| C13 | N14 | H13 | 109.5° | 111.0° |
| C13 | C12 | N11 | 110.3° | 109.5° |
| C13 | C12 | H7 | 109.3° | 109.5° |
| C13 | C12 | H8 | 109.3° | 109.4° |
| C12 | C13 | H9 | 109.5° | 109.4° |
| C12 | C13 | H10 | 109.5° | 109.4° |
| C09 | N11 | C12 | 121.4° | 120.0° |
| C09 | N11 | H11 | 119.3° | 120.0° |
| N11 | C12 | H7 | 109.2° | 109.5° |
| N11 | C12 | H8 | 109.3° | 109.5° |
| C12 | N11 | H11 | 119.3° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H12 | N14 | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H6 | 180.0° | 179.9° |
| C05 | C06 | C07 | O08 | 179.8° | 180.0° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C05 | C06 | C07 | N02 | 0.1° | 0.3° |
| C06 | C05 | C04 | C09 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C06 | C07 | O08 | N02 | 179.7° | 179.7° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C07 | N02 | C03 | 0.1° | 0.6° |
| C06 | C07 | N02 | C01 | 179.9° | 180.0° |
| C07 | C06 | C05 | H5 | 179.7° | 180.0° |
| O08 | C07 | N02 | C03 | 179.8° | 179.7° |
| O08 | C07 | N02 | C01 | 0.2° | 0.3° |
| O08 | C07 | C06 | H6 | 0.2° | 0.0° |
| C05 | C04 | C09 | C03 | 179.3° | 180.0° |
| C05 | C04 | C03 | N02 | 0.7° | 0.3° |
| C05 | C04 | C09 | O10 | 11.2° | 180.0° |
| C05 | C04 | C09 | N11 | 168.3° | 0.0° |
| C05 | C04 | C03 | H4 | 179.3° | 180.0° |
| C04 | C05 | C06 | H6 | 179.7° | 180.0° |
| C07 | N02 | C03 | C04 | 0.3° | 0.6° |
| C07 | N02 | C03 | C01 | 180.0° | 179.4° |
| C07 | N02 | C01 | H1 | 180.0° | 0.0° |
| C07 | N02 | C01 | H2 | 60.0° | 120.0° |
| C07 | N02 | C01 | H3 | 60.0° | 119.9° |
| C07 | N02 | C03 | H4 | 179.7° | 179.7° |
| N02 | C07 | C06 | H6 | 179.8° | 179.7° |
| C09 | C04 | C03 | N02 | 179.9° | 179.7° |
| C04 | C09 | O10 | N11 | 179.5° | 180.0° |
| C04 | C09 | N11 | C12 | 179.8° | 180.0° |
| C09 | C04 | C03 | H4 | 0.1° | 0.1° |
| C09 | C04 | C05 | H5 | 0.0° | 0.0° |
| C04 | C09 | N11 | H11 | 0.2° | 0.1° |
| C04 | C03 | N02 | H4 | 180.0° | 179.8° |
| C04 | C03 | N02 | C01 | 179.7° | 180.0° |
| C03 | C04 | C09 | O10 | 169.5° | 0.0° |
| C03 | C04 | C09 | N11 | 11.0° | 180.0° |
| C03 | C04 | C05 | H5 | 179.3° | 180.0° |
| C03 | N02 | C01 | H1 | 0.0° | 179.4° |
| C03 | N02 | C01 | H2 | 120.0° | 60.6° |
| C03 | N02 | C01 | H3 | 120.0° | 59.5° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H4 | 0.3° | 0.3° |
| O10 | C09 | N11 | C12 | 0.7° | 0.0° |
| O10 | C09 | N11 | H11 | 179.3° | 180.0° |
| N14 | C13 | C12 | H9 | 120.0° | 120.0° |
| N14 | C13 | C12 | H10 | 119.9° | 120.1° |
| N14 | C13 | C12 | N11 | 145.1° | 180.0° |
| N14 | C13 | C12 | H7 | 25.0° | 59.9° |
| N14 | C13 | C12 | H8 | 94.7° | 60.0° |
| N14 | C13 | H9 | H10 | 120.1° | 120.1° |
| C13 | N14 | H12 | H13 | 120.0° | 124.0° |
| C13 | C12 | N11 | C09 | 93.8° | 180.0° |
| C13 | C12 | N11 | H7 | 120.1° | 120.0° |
| C13 | C12 | N11 | H8 | 120.1° | 120.0° |
| C13 | C12 | H7 | H8 | 119.6° | 119.9° |
| C12 | C13 | H9 | H10 | 120.1° | 119.9° |
| C13 | C12 | N11 | H11 | 86.2° | 0.1° |
| C12 | C13 | N14 | H12 | 180.0° | 56.0° |
| C12 | C13 | N14 | H13 | 60.0° | 180.0° |
| C09 | N11 | C12 | H11 | 180.0° | 179.9° |
| C09 | N11 | C12 | H7 | 26.3° | 59.9° |
| C09 | N11 | C12 | H8 | 146.1° | 60.0° |
| N11 | C12 | H7 | H8 | 119.6° | 120.0° |
| N11 | C12 | C13 | H9 | 94.9° | 60.0° |
| N11 | C12 | C13 | H10 | 25.2° | 59.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C05 | C06 | H6 | 0.3° | 0.1° |
| H7 | C12 | C13 | H9 | 145.0° | 60.1° |
| H7 | C12 | C13 | H10 | 94.9° | 180.0° |
| H7 | C12 | N11 | H11 | 153.7° | 120.0° |
| H8 | C12 | C13 | H9 | 25.2° | 179.9° |
| H8 | C12 | C13 | H10 | 145.3° | 60.1° |
| H8 | C12 | N11 | H11 | 34.0° | 120.0° |
| H9 | C13 | N14 | H12 | 60.1° | 63.9° |
| H9 | C13 | N14 | H13 | 60.0° | 60.0° |
| H10 | C13 | N14 | H12 | 60.0° | 176.0° |
| H10 | C13 | N14 | H13 | 179.9° | 60.0° |
